[3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C24H26F6N8O — CID 170565614

About [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 170565614) has the molecular formula C24H26F6N8O and a molecular weight of 556.52 g/mol. Its IUPAC name is [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 170565614
• Molecular Formula: C24H26F6N8O
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.21
• IUPAC Name: [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC(C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
• InChI: InChI=1S/C24H26F6N8O/c25-23(26,27)17-31-12-38(35-17)14-3-19(4-14)10-37(11-19)18(39)36-5-13(6-36)20-7-21(8-20,9-20)15-32-16(34-33-15)22(1-2-22)24(28,29)30/h12-14H,1-11H2,(H,32,33,34)
• InChIKey: KTJLRAFDAYDHGS-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 170565614) is [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.

What is the InChIKey of [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is KTJLRAFDAYDHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N8O/c25-23(26,27)17-31-12-38(35-17)14-3-19(4-14)10-37(11-19)18(39)36-5-13(6-36)20-7-21(8-20,9-20)15-32-16(34-33-15)22(1-2-22)24(28,29)30/h12-14H,1-11H2,(H,32,33,34).

What are the key properties of [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 556.52 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 170565614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).